3-bromo-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-[[(3S)-3-(methylamino)pyrrolidin-1-yl]methyl]-5-(1,2,2-trifluoroethyl)benzamide

C24H28BrClF3N3O3S — CID 118107396

IUPAC3-bromo-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-[[(3S)-3-(methylamino)pyrrolidin-1-yl]methyl]-5-(1,2,2-trifluoroethyl)benzamide
SMILESCCS(=O)(=O)c1ccc(Cl)cc1CNC(=O)c1cc(Br)c(CN2CC[C@H](NC)C2)c(C(F)C(F)F)c1
InChIInChI=1S/C24H28BrClF3N3O3S/c1-3-36(34,35)21-5-4-16(26)8-15(21)11-31-24(33)14-9-18(22(27)23(28)29)19(20(25)10-14)13-32-7-6-17(12-32)30-2/h4-5,8-10,17,22-23,30H,3,6-7,11-13H2,1-2H3,(H,31,33)/t17-,22?/m0/s1
InChIKeyZNDINQOHPLGOMU-LBOXEOMUSA-N
MW610.92 g/mol
LogP4.90
Rot. Bonds10

About 3-bromo-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-[[(3S)-3-(methylamino)pyrrolidin-1-yl]methyl]-5-(1,2,2-trifluoroethyl)benzamide

3-bromo-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-[[(3S)-3-(methylamino)pyrrolidin-1-yl]methyl]-5-(1,2,2-trifluoroethyl)benzamide (PubChem CID 118107396) has the molecular formula C24H28BrClF3N3O3S and a molecular weight of 610.92 g/mol. Its IUPAC name is 3-bromo-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-[[(3S)-3-(methylamino)pyrrolidin-1-yl]methyl]-5-(1,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name3-bromo-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-[[(3S)-3-(methylamino)pyrrolidin-1-yl]methyl]-5-(1,2,2-trifluoroethyl)benzamide
PubChem CID118107396
Molecular FormulaC24H28BrClF3N3O3S
Molecular Weight610.92 g/mol
Exact Mass609.07
IUPAC Name3-bromo-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-[[(3S)-3-(methylamino)pyrrolidin-1-yl]methyl]-5-(1,2,2-trifluoroethyl)benzamide
SMILESCCS(=O)(=O)c1ccc(Cl)cc1CNC(=O)c1cc(Br)c(CN2CC[C@H](NC)C2)c(C(F)C(F)F)c1
InChIInChI=1S/C24H28BrClF3N3O3S/c1-3-36(34,35)21-5-4-16(26)8-15(21)11-31-24(33)14-9-18(22(27)23(28)29)19(20(25)10-14)13-32-7-6-17(12-32)30-2/h4-5,8-10,17,22-23,30H,3,6-7,11-13H2,1-2H3,(H,31,33)/t17-,22?/m0/s1
InChIKeyZNDINQOHPLGOMU-LBOXEOMUSA-N
XLogP4.90
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.92
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-N-[(5-chloro-2-propylsulfonylphenyl)methyl]-5-fluoro-4-[[(3S)-3-(methylamino)piperidin-1-yl]methyl]benzamide
CID 130177490
3,5-dibromo-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-[2-[4-(oxan-4-yl)piperazin-1-yl]ethyl]benzamide
CID 163848752
4-[[(3R)-3-(acetamidomethyl)pyrrolidin-1-yl]methyl]-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-3-fluorobenzamide
CID 130177481
4-[[(3S)-3-aminopiperidin-1-yl]methyl]-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-3-fluorobenzamide
CID 130177502
[(3R)-1-[[5-amino-2-bromo-4-[(5-chloro-2-ethylsulfonylphenyl)methylcarbamoyl]phenyl]methyl]pyrrolidin-3-yl]-methylcarbamic acid
CID 122552757
4-[[(3S)-3-(aminomethyl)pyrrolidin-1-yl]methyl]-3-bromo-N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-5-(trifluoromethyl)benzamide
CID 134548497
N-(2-aminoethyl)-1-[[2-chloro-4-[(5-chloro-2-ethylsulfonylphenyl)methylcarbamoyl]-6-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 140795309
1-[(3S)-1-[[2-chloro-4-[(5-chloro-2-ethylsulfonylphenyl)methylcarbamoyl]-6-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]piperidine-4-carboxamide
CID 134538110
tert-butyl 4-[[(3S)-1-[[2-chloro-4-[(5-chloro-2-ethylsulfonylphenyl)methylcarbamoyl]-6-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-methylamino]-4-oxobutanoate
CID 159569544
3-chloro-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-[[(3S)-3-(2-piperidin-4-ylacetyl)piperidin-1-yl]methyl]-5-(trifluoromethyl)benzamide
CID 148914824
N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-3-[4-(1-hydroxyethylamino)piperidin-1-yl]-5-(trifluoromethoxy)benzamide
CID 134548576
N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-3-fluoro-4-[(1-methylpiperidin-4-yl)methyl]benzamide
CID 134548597

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-[[(3S)-3-(methylamino)pyrrolidin-1-yl]methyl]-5-(1,2,2-trifluoroethyl)benzamide?
The IUPAC name of 3-bromo-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-[[(3S)-3-(methylamino)pyrrolidin-1-yl]methyl]-5-(1,2,2-trifluoroethyl)benzamide (CID 118107396) is 3-bromo-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-[[(3S)-3-(methylamino)pyrrolidin-1-yl]methyl]-5-(1,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 3-bromo-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-[[(3S)-3-(methylamino)pyrrolidin-1-yl]methyl]-5-(1,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 3-bromo-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-[[(3S)-3-(methylamino)pyrrolidin-1-yl]methyl]-5-(1,2,2-trifluoroethyl)benzamide is CCS(=O)(=O)c1ccc(Cl)cc1CNC(=O)c1cc(Br)c(CN2CC[C@H](NC)C2)c(C(F)C(F)F)c1.
What is the InChIKey of 3-bromo-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-[[(3S)-3-(methylamino)pyrrolidin-1-yl]methyl]-5-(1,2,2-trifluoroethyl)benzamide?
The InChIKey is ZNDINQOHPLGOMU-LBOXEOMUSA-N. The full InChI is InChI=1S/C24H28BrClF3N3O3S/c1-3-36(34,35)21-5-4-16(26)8-15(21)11-31-24(33)14-9-18(22(27)23(28)29)19(20(25)10-14)13-32-7-6-17(12-32)30-2/h4-5,8-10,17,22-23,30H,3,6-7,11-13H2,1-2H3,(H,31,33)/t17-,22?/m0/s1.
What are the key properties of 3-bromo-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-[[(3S)-3-(methylamino)pyrrolidin-1-yl]methyl]-5-(1,2,2-trifluoroethyl)benzamide?
3-bromo-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-[[(3S)-3-(methylamino)pyrrolidin-1-yl]methyl]-5-(1,2,2-trifluoroethyl)benzamide has a molecular weight of 610.92 g/mol, XLogP of 4.90, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-[[(3S)-3-(methylamino)pyrrolidin-1-yl]methyl]-5-(1,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 118107396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).